Molecular docking analysis

Protein-ligand docking studies were performed on the crystal structure of the human CB1 receptor (PDB: 5TGZ). The X-ray structure of CB1-AM6538 was taken from the Protein Data Bank (PDB ID: 5TGZ) (Friesner et al., 2006). The Schrodinger suite was used to prepare the protein by adding hydrogens and performing a restrained minimization using the default settings. The default force field, OPLS_2005, was used for all minimizations. The Glide module was used to dock the flexible ligands to the rigid binding site without constraints using the default settings (Halgren et al., 2004). The resulting GlideScores were used to estimate and rank the binding energy of the ligands.